2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide

C21H22N4O3S — CID 5043019

IUPAC2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C21H22N4O3S/c1-27-16-9-5-14(6-10-16)19-23-20(28-24-19)18-4-3-13-25(18)21(26)22-15-7-11-17(29-2)12-8-15/h5-12,18H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyDZEUDZIGGULZNI-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.84
Rot. Bonds5

About 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide

2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide (PubChem CID 5043019) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide
PubChem CID5043019
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C21H22N4O3S/c1-27-16-9-5-14(6-10-16)19-23-20(28-24-19)18-4-3-13-25(18)21(26)22-15-7-11-17(29-2)12-8-15/h5-12,18H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyDZEUDZIGGULZNI-UHFFFAOYSA-N
XLogP4.84
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 7412499
N-(3,4-dimethoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039444
N-(4-ethylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4668116
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039452
N-(4-bromophenyl)-2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 4239791
(2R)-N-(2-methoxyphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7415297
cyclobutyl-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813039
(2S)-N-(4-methoxyphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7493268
(2R)-N-(2-bromophenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 93049749
(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 95057870
(2R)-N-(2,4-dimethylphenyl)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7219015
(2R)-N-(4-fluorophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 95116608

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide (CID 5043019) is 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide is COc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc(SC)cc3)n2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is DZEUDZIGGULZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-16-9-5-14(6-10-16)19-23-20(28-24-19)18-4-3-13-25(18)21(26)22-15-7-11-17(29-2)12-8-15/h5-12,18H,3-4,13H2,1-2H3,(H,22,26).
What are the key properties of 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide?
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 5043019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).